General Information of the Compound
Compound ID
CP0247152
Compound Name
N-[5-(6-aminopyridazin-3-yl)-2-methylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
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Structure
Formula
C24H21N5O2
Molecular Weight
411.465
Canonical SMILES
Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccc(N)nn1
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InChI
InChI=1S/C24H21N5O2/c1-16-5-6-18(21-11-12-23(25)29-28-21)14-22(16)27-24(30)17-7-9-20(10-8-17)31-15-19-4-2-3-13-26-19/h2-14H,15H2,1H3,(H2,25,29)(H,27,30)
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InChIKey
UCIZAIFZGCLTCQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.26052
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
103.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 67375395
ChEMBL ID
CHEMBL2057336
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000387 C3H/10T1/2 clone 8 Mus musculus (Mouse)  1
1
EC50 = 8 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 < 19 nM
   TI
   LI
   LO
   TS